N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine

C16H14N8 — CID 54587504

IUPACN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccn[nH]4)n3)cc2)n1
InChIInChI=1S/C16H14N8/c1-11-18-10-24(23-11)13-4-2-12(3-5-13)20-16-17-8-6-14(21-16)15-7-9-19-22-15/h2-10H,1H3,(H,19,22)(H,17,20,21)
InChIKeyWKOVHPNOMHQDPN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.50
Rot. Bonds4

About N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine

N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine (PubChem CID 54587504) has the molecular formula C16H14N8 and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine
PubChem CID54587504
Molecular FormulaC16H14N8
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccn[nH]4)n3)cc2)n1
InChIInChI=1S/C16H14N8/c1-11-18-10-24(23-11)13-4-2-12(3-5-13)20-16-17-8-6-14(21-16)15-7-9-19-22-15/h2-10H,1H3,(H,19,22)(H,17,20,21)
InChIKeyWKOVHPNOMHQDPN-UHFFFAOYSA-N
XLogP2.50
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-Pyrazol-5-yl)-1H-1,3-benzodiazole
CID 763936
4-(2-(1H-Imidazol-4-YL)ethylamino)-2-(phenylamino)pyrazolo(1,5-A)(1,3,5)triazine-8-carbonitrile
CID 24779678
1-(4-Amino-6-Methyl-1,3,5-Triazin-2-Yl)-N-(1h-Pyrazol-3-Yl)-1h-Benzimidazol-2-Amine
CID 46892845
3-(4-Amino-6-Methyl-1,3,5-Triazin-2-Yl)-N-(1h-Pyrazol-5-Yl)imidazo[1,2-A]pyridin-2-Amine
CID 49835055
3-[2-Methyl-6-(Pyrazin-2-Ylamino)pyrimidin-4-Yl]-N-(1h-Pyrazol-3-Yl)imidazo[1,2-B]pyridazin-2-Amine
CID 62706651
4-(2-Phenylhydrazinyl)-1h-Pyrazolo[3,4-D]pyrimidine
CID 71581433
Imidazo[1,2-b]pyridazine deriv. 3
CID 6539042
3-[(2-fluorophenyl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 9836304
1-[(2-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015484
(4-Fluoro-phenyl)-[9-methyl-2-(3-methyl-pyrazol-1-yl)-9H-purin-6-yl]-amine
CID 24946933
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridin-5-amine
CID 25115962
3-(4-(2-(1H-pyrazol-3-ylamino)-1H-benzo[d]imidazol-1-yl)-6-methyl-1,3,5-triazin-2-ylamino)propanenitrile
CID 46892208

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine (CID 54587504) is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine is Cc1ncn(-c2ccc(Nc3nccc(-c4ccn[nH]4)n3)cc2)n1.
What is the InChIKey of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine?
The InChIKey is WKOVHPNOMHQDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8/c1-11-18-10-24(23-11)13-4-2-12(3-5-13)20-16-17-8-6-14(21-16)15-7-9-19-22-15/h2-10H,1H3,(H,19,22)(H,17,20,21).
What are the key properties of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine?
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine has a molecular weight of 318.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 54587504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).